Compound Detail
CHEMBL5080942
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Basic Information
| ChEMBL ID | CHEMBL5080942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKRSLAQAGTYJSR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
3.07
ALogP
4
HBA
2
HBD
72.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transthyretin CHEMBL3194 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.45 | 5.45 | 3560.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 23.1 | mL.min-1.g-1 | Homo sapiens |
| CL | 23.1 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 23.1 | mL.min-1.g-1 | Mus musculus |
| CL | 23.1 | mL.min-1.g-1 | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transthyretin | IC50 | = | 260.0 | nM | 6.58 | Binding affinity to human plasma TTR tetramer assessed as displacement of diclof... | 34138572 |
| Unchecked | IC50 | = | 3560.0 | nM | 5.45 | Disruption of retional-induced bacterially expressed MBP-tagged RBP4-TTR (unknow... | 34138572 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34138572 | 10.1021/acs.jmedchem.1c00099 | ADMET | 11 |
| 34138572 | 10.1021/acs.jmedchem.1c00099 | Unchecked | 1 |
| 34138572 | 10.1021/acs.jmedchem.1c00099 | Transthyretin | 1 |
| 34138572 | 10.1021/acs.jmedchem.1c00099 | Retinol-binding protein 4 | 1 |
| 34138572 | 10.1021/acs.jmedchem.1c00099 | No relevant target | 1 |
| 34138572 | 10.1021/acs.jmedchem.1c00099 | Cytochrome P450 2C9 | 1 |
| 34138572 | 10.1021/acs.jmedchem.1c00099 | Cytochrome P450 2C19 | 1 |
| 34138572 | 10.1021/acs.jmedchem.1c00099 | Cytochrome P450 2D6 | 1 |
| 34138572 | 10.1021/acs.jmedchem.1c00099 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine